benzyl (2S)-2-[[[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H25F2N4O8P — CID 162573649

About benzyl (2S)-2-[[[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 162573649) has the molecular formula C25H25F2N4O8P and a molecular weight of 578.47 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 162573649
• Molecular Formula: C25H25F2N4O8P
• Molecular Weight: 578.47 g/mol
• Exact Mass: 578.14
• IUPAC Name: benzyl (2S)-2-[[[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OCC1=C(O)C(F)(F)[C@H](n2ccc(N)nc2=O)O1)Oc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C25H25F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,23+,40?/m0/s1
• InChIKey: YLKAVTACVVSSJJ-CPABWVDDSA-N
• XLogP: 3.68
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.47
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 162573649) is benzyl (2S)-2-[[[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OCC1=C(O)C(F)(F)[C@H](n2ccc(N)nc2=O)O1)Oc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is YLKAVTACVVSSJJ-CPABWVDDSA-N. The full InChI is InChI=1S/C25H25F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,23+,40?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 578.47 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 162573649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).